Orca 5.0.4 RELEASE 1 2 8s4p1d 10s7p1d 4s2p1d 4s3p1d 0 1 2 3 4 F Si F F F 1 2 1 1 1 104.07911279999999 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSiFFF/rB:s1;s2;s2;s2;/rC:-1.1755,-.7409,-.7676;-.0028,.0008,-.0017;.503,-.9081,1.1904;-.5324,1.3817,.5658;1.2077,.2665,-.9869; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 247 RIJ-ON(X) (HFX calculated with O(N)) on functions 247 RIJ-COSX (HFX calculated with COS-X)) on IntName F4Si_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 78 ENuc 267.8796581026 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 2.615e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 9 14 9 9 9 104.07911279999999 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSiFFF/rB:s1;s2;s2;s2;/rC:-1.1755,-.7409,-.7676;-.0028,.0008,-.0017;.503,-.9081,1.1904;-.5324,1.3817,.5658;1.2077,.2665,-.9869; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 245.70 251.81 373.49 375.82 376.91 795.76 1043.50 1048.47 1049.85 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.273784 -0.004506 0.411821 -0.007998 0.001508 -0.000750 0.136001 -0.354709 -0.331613 -0.110068 0.150302 -0.459725 0.259674 0.206683 0.380626 0.191946 -0.435775 0.134960 0.006954 -0.001984 -0.002504 -0.463901 -0.202101 0.042070 0.452143 0.190498 -0.052291 -0.190468 0.450312 -0.121038 -0.458900 -0.040191 -0.014446 -0.066878 -0.260620 -0.300518 0.007538 0.423510 0.168936 0.314228 -0.325500 0.084432 0.236004 0.327472 0.205353 0.029779 -0.217307 -0.411684 -0.379009 -0.043392 0.124246 0.419107 0.054085 -0.135603 0.338355 0.318087 -0.021891 -0.226926 -0.090715 0.385497 0.034814 -0.406524 0.203469 -0.111844 0.302815 -0.240626 -0.158132 0.170781 -0.398890 -0.036197 0.087530 0.449740 0.324862 -0.299459 0.101414 -0.374930 -0.235936 -0.244394 0.007227 -0.002138 0.003758 0.154492 -0.283148 0.371906 -0.169775 0.437663 0.179620 0.379529 0.084583 -0.312689 0.392193 0.260932 0.270241 -0.143867 -0.414444 -0.466725 0.058403 -0.080076 0.142324 -0.156619 0.435680 0.189921 -0.081289 -0.003836 0.087506 0.264897 0.158427 0.147623 -0.560134 -0.129130 0.285189 -0.016229 0.069148 -0.094013 0.079667 -0.147287 -0.072754 0.499747 0.110613 -0.402469 0.114454 0.047439 0.080023 -0.279252 0.472423 -0.331748 0.205651 -0.370407 0.476842 0.137519 -0.346933 -0.122244 -0.044788 -0.028513 0.055824 6 7 8 9 10 11 12 13 14 245.70 251.81 373.49 375.82 376.91 795.76 1043.50 1048.47 1049.85 0.000006 0.000006 0.008082 0.007967 0.007975 0.000003 0.012417 0.012404 0.012375 -0.002464 0.000503 -0.000179 0.002175 -0.000658 -0.000714 -0.014920 -0.058139 -0.066926 -0.084357 -0.009675 0.027524 -0.024915 0.067173 -0.053308 0.001561 -0.000476 0.000885 -0.025072 -0.072104 -0.081175 -0.097255 -0.022392 0.049441 -0.048480 0.081967 -0.057502 104.07911279999999 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSiFFF/rB:s1;s2;s2;s2;/rC:-1.1755,-.7409,-.7676;-.0028,.0008,-.0017;.503,-.9081,1.1904;-.5324,1.3817,.5658;1.2077,.2665,-.9869; -688.03290122 267.87965810 -955.91255933 -1491.52007389 535.60751456 -1372.84741760 684.81451637 2.00469964 24.999956576742 24.999956576742 49.999913153483 -34.080410645587 -2.423663500364 -36.504074145951 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1821.3555 -683.9479 -683.9432 -683.9312 -683.9195 -154.6347 -108.2092 -108.2072 -108.2063 -37.5581 -36.5961 -36.5918 -36.5780 -18.8111 -16.7690 -16.7637 -16.7492 -15.2098 -15.1899 -14.9119 -14.9071 -14.9006 -14.0236 -14.0184 -14.0083 1.2591 3.8942 3.9689 3.9988 7.5947 11.4083 11.4321 11.4430 14.8319 14.8743 20.8438 20.8549 20.8789 31.0504 31.0828 31.1404 31.8592 31.8953 32.2365 32.7644 32.8219 32.8506 32.9695 32.9814 32.9895 33.2455 33.2558 33.2848 33.6432 33.7012 36.6084 36.6708 36.7900 38.3912 38.4636 38.6737 42.7235 42.8461 42.8932 46.6181 47.8529 47.9393 48.1476 53.2776 53.2798 80.2020 80.3273 80.3725 80.7650 891.0392 892.5705 892.6744 892.7315 -0.0000000 0 1 2 3 4 F Si F F F -0.441971 1.769828 -0.443002 -0.442236 -0.442619 0 1 2 3 4 F Si F F F -0.198679 0.793667 -0.198122 -0.198502 -0.198364 0 1 2 3 4 F Si F F F 9.4420 12.2302 9.4430 9.4422 9.4426 9.0000 14.0000 9.0000 9.0000 9.0000 -0.4420 1.7698 -0.4430 -0.4422 -0.4426 0.9921 3.7798 0.9906 0.9918 0.9912 0.9921 3.7798 0.9906 0.9918 0.9912 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9455 0.9444 0.9452 0.9448 0 1 1 2 1 3 1 4 -0.001173510 -688.016387516251 -0.00340 -0.00817 -0.01157 0.00094 0.00243 0.00337 -0.00207 -0.00499 -0.00706 0.01397 0.03551 298.15 1.00 104.08 -688.01638752 0.01266958 0.00215045 0.00141627 0.00141627 -687.99873494 0.00498300 0.01266958 0.01765257 -687.99873494 0.00094421 -687.99779073 0.00000000 0.00337967 0.01237121 0.01892785 0.03467873 -687.99779073 -0.03467873 -688.03246946 -0.01608194